GENERAL INFO

Title: /Dichloromethane TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -670.359553427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3259 5.2465 1.2362 14.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1156 -83.9289 -88.9130 -3.5505 -4.2423 3.4208

JOB |

Energies

Energy Value Units
SCF Done: -670.359553427 Eh
Zero-point correction 0.234802 Eh
Thermal correction to Energy 0.249901 Eh
Thermal correction to Enthalpy 0.250845 Eh
Thermal correction to Gibbs Free Energy 0.190281 Eh
Sum of electronic and zero-point Energies -670.124751 Eh
Sum of electronic and thermal Energies -670.109653 Eh
Sum of electronic and thermal Enthalpies -670.108708 Eh
Sum of electronic and thermal Free Energies -670.169273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3259 5.2465 1.2362 14.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1156 -83.9289 -88.9130 -3.5505 -4.2423 3.4208

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